Ab initio molecular orbital studies of chemical shielding in transition-metal compounds: molybdenum-95 shielding in molybdate and thiomolybdate [MoOnS(4-n)]2- anions

J. E. Combariza; J. H. Enemark; Michael Barfield; J. C. Facelli

doi:10.1021/ja00201a056

Ab initio molecular orbital studies of chemical shielding in transition-metal compounds: molybdenum-95 shielding in molybdate and thiomolybdate [MoOnS(4-n)]2- anions

Journal of the American Chemical Society ◽

10.1021/ja00201a056 ◽

1989 ◽

Vol 111 (19) ◽

pp. 7619-7621 ◽

Cited By ~ 15

Author(s):

J. E. Combariza ◽

J. H. Enemark ◽

Michael Barfield ◽

J. C. Facelli

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Molecular Orbital ◽

Transition Metal Compounds ◽

Chemical Shielding ◽

Metal Compounds

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Molecular orbital description of core excitation spectra in transition metal compounds. An ab initio CI calcultaion on TiCl4 and isoelectronic molecules

Chemical Physics ◽

10.1016/0301-0104(94)00135-9 ◽

1994 ◽

Vol 186 (1) ◽

pp. 1-16 ◽

Cited By ~ 21

Author(s):

P. Decleva ◽

G. Fronzoni ◽

A. Lisini ◽

M. Stener

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Molecular Orbital ◽

Transition Metal Compounds ◽

Excitation Spectra ◽

Core Excitation ◽

Metal Compounds ◽

Isoelectronic Molecules

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Ab initio orbital studies of molybdenum-95, oxygen-17, and sulfur-33 chemical shielding in transition-metal compounds

The Journal of Physical Chemistry ◽

10.1021/j100167a022 ◽

1991 ◽

Vol 95 (14) ◽

pp. 5463-5470 ◽

Cited By ~ 15

Author(s):

J. E. Combariza ◽

M. Barfield ◽

J. H. Enemark

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Transition Metal Compounds ◽

Chemical Shielding ◽

Metal Compounds

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Ab initio CI calculation of K shell absorption spectra in transition metal compounds

Chemical Physics ◽

10.1016/0301-0104(93)80051-a ◽

1993 ◽

Vol 174 (1) ◽

pp. 57-70 ◽

Cited By ~ 10

Author(s):

G. Fronzoni ◽

P. Decleva ◽

A. Lisini

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Absorption Spectra ◽

Transition Metal Compounds ◽

Metal Compounds ◽

Ci Calculation

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Molecular orbital calculations on transition metal compounds

Coordination Chemistry Reviews ◽

10.1016/s0010-8545(00)80037-5 ◽

1971 ◽

Vol 6 (2-3) ◽

pp. 95-146 ◽

Cited By ~ 25

Author(s):

D.R. Davies ◽

G.A. Webb

Keyword(s):

Transition Metal ◽

Molecular Orbital ◽

Transition Metal Compounds ◽

Molecular Orbital Calculations ◽

Metal Compounds

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On the ab-initio calculation ofd-d spectra in transition metal compounds: The importance of relaxed charge transfer states

International Journal of Quantum Chemistry ◽

10.1002/qua.560340869 ◽

1988 ◽

Vol 34 (S22) ◽

pp. 679-696 ◽

Cited By ~ 29

Author(s):

G. J. M. Janssen ◽

W. C. Nieuwpoort

Keyword(s):

Charge Transfer ◽

Transition Metal ◽

Ab Initio ◽

Ab Initio Calculation ◽

Transition Metal Compounds ◽

Metal Compounds

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Calculation of Chemical Shielding in Transition Metal Compounds by the FPT-CNDO/INDO Method. 95Mo Shielding in Molybdate and Thiomolybdate [MoOnS4−n]2− Anions

Journal of Magnetic Resonance Series A ◽

10.1006/jmra.1993.1115 ◽

1993 ◽

Vol 102 (3) ◽

pp. 351-353 ◽

Cited By ~ 5

Author(s):

X.L. Xie ◽

Z.P. Liu ◽

H.Q. Liu

Keyword(s):

Transition Metal ◽

Transition Metal Compounds ◽

Indo Method ◽

Chemical Shielding ◽

Metal Compounds

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A molecular orbital study of the changing role ofd-orbitals in transition metal compounds: ZnS, FeS and CrS

Theoretica Chimica Acta ◽

10.1007/bf00555300 ◽

1975 ◽

Vol 39 (3) ◽

pp. 211-216 ◽

Cited By ~ 4

Author(s):

Alan Hinchliffe ◽

J. Charles Dobson

Keyword(s):

Transition Metal ◽

Molecular Orbital ◽

Transition Metal Compounds ◽

Metal Compounds ◽

Molecular Orbital Study ◽

Orbital Study ◽

Changing Role

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The forming factors of high values of superconducting transition temperature Tc in 3d-transition metal compounds V. Particularities of ab initio cluster X_\alpha-discrete variation method (X_\alpha-DVM): exchange spin-spin electron interaction

Advanced Studies in Theoretical Physics ◽

10.12988/astp.2013.3996 ◽

2013 ◽

Vol 7 ◽

pp. 1157-1160

Author(s):

Elmira Yuryeva ◽

Anatoliy Yuryev

Keyword(s):

Transition Temperature ◽

Transition Metal ◽

Ab Initio ◽

Superconducting Transition Temperature ◽

Transition Metal Compounds ◽

Variation Method ◽

Electron Interaction ◽

Superconducting Transition ◽

Discrete Variation ◽

Metal Compounds

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Ab initio calculations on transition metal compounds using small minimal GTO basis sets

Chemical Physics Letters ◽

10.1016/0009-2614(85)85225-8 ◽

1985 ◽

Vol 117 (2) ◽

pp. 151-153 ◽

Cited By ~ 21

Author(s):

L. Seijo ◽

Z. Barandiaran ◽

M. Klobukowski ◽

S. Huzinaga

Keyword(s):

Transition Metal ◽

Ab Initio Calculations ◽

Ab Initio ◽

Transition Metal Compounds ◽

Basis Sets ◽

Metal Compounds

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Analysis of the X-ray photoelectron spectra of transition metal compounds using approximate molecular orbital theories

Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics ◽

10.1039/f29767201791 ◽

1976 ◽

Vol 72 ◽

pp. 1791 ◽

Cited By ~ 24

Author(s):

Peter M. A. Sherwood

Keyword(s):

Transition Metal ◽

Molecular Orbital ◽

Transition Metal Compounds ◽

Photoelectron Spectra ◽

Metal Compounds ◽

X Ray

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